ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate

C13H13ClFNO2 — CID 145002118

IUPACethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate
SMILESCC.COC(=O)c1cc(F)c2ncc(Cl)cc2c1
InChIInChI=1S/C11H7ClFNO2.C2H6/c1-16-11(15)7-2-6-3-8(12)5-14-10(6)9(13)4-7;1-2/h2-5H,1H3;1-2H3
InChIKeyJLIZATONCJDDEW-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.84
Rot. Bonds1

About ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate

ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate (PubChem CID 145002118) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate
PubChem CID145002118
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Nameethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate
SMILESCC.COC(=O)c1cc(F)c2ncc(Cl)cc2c1
InChIInChI=1S/C11H7ClFNO2.C2H6/c1-16-11(15)7-2-6-3-8(12)5-14-10(6)9(13)4-7;1-2/h2-5H,1H3;1-2H3
InChIKeyJLIZATONCJDDEW-UHFFFAOYSA-N
XLogP3.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate?
The IUPAC name of ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate (CID 145002118) is ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate.
What is the SMILES notation for ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate?
The canonical SMILES for ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate is CC.COC(=O)c1cc(F)c2ncc(Cl)cc2c1.
What is the InChIKey of ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate?
The InChIKey is JLIZATONCJDDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO2.C2H6/c1-16-11(15)7-2-6-3-8(12)5-14-10(6)9(13)4-7;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate?
ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate has a molecular weight of 269.70 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate is sourced from PubChem (CID 145002118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).